Paris, April 28, 2020

Two of the most powerful supercomputers in France, Joliot-Curie, operated at the CEA’s supercomputing middle (TGCC), and Occigen, operated at CPU’s supercomputing middle (CINES), are delivering urgent computing accessibility to massive laptop methods to European exploration groups included in the fight against COVID-19. The purpose is to complete epidemiological studies of COVID-19 virus distribute, understand its molecular composition and behavior and massively monitor and test possible foreseeable future molecules, to speed up the research for an helpful vaccine and guidance the worldwide fight against the virus. Each supercomputers are dependent on Atos’ BullSequana platform, worldwide leader in electronic transformation.

Just after only a couple of months of GENCI’s COVID 19 speedy monitor accessibility, GENCI, the French national higher-general performance computing agency, announces that there are now extra than twenty scientifically assorted COVID19 assignments, managing on its three national supercomputers among which are Joliot-Curie and Occigen, alongside one another with Jean Zay at IDRIS, with the devoted support of guidance groups in these centers.


Joliot-Curie at TGCC

Joliot-Curie, with its 22 petaflop/s, is the most powerful supercomputer in France devoted to educational and industrial open up exploration. As part of PRACE (Partnership for Innovative Computing in Europe), European experts are relying on Joliot-Curie to operate now a few COVID-19 massive scale assignments in the context of the PRACE COVID-19 Speedy Monitor call. A single undertaking simulates the useful proteins of the SARS-CoV-2 virus built from thousands and thousands of atoms to understand the mechanisms of the virus infection in order to produce therapeutics. The other undertaking works by using computational screening, a effectively-identified method used in drug discovery, to establish and boost viral protein inhibitors, molecules which are capable of blocking the SARS-Cov-2 protein. This undertaking could support supporting the growth of a remedy to gradual down the COVID-19 outbreak.

The past undertaking brings together the research of the impact of antimalarial drugs on many human coronary heart speed styles having into account a variety of comorbidities that could be existing in the contaminated populace, and also works by using computational fluid dynamics (CFD) to much better understand the elaborate hemodynamics related with Nord-South Syndrome.

In addition to these PRACE COVID-19 Speedy Monitor assignments, groups of researchers are carrying out preparatory simulations on priority national allocations of computing capability on the Joliot-Curie supercomputer. For illustration, researchers from the Grenoble Interdisciplinary Analysis Institute (IRIG) and the CEA’s Joliot Institute are working on the research of inhibitors in COVID-19. The SPIKE protein enables the virus to penetrate the mobile membrane. Thanks to the simulation of the digital composition of the protein and the related inhibitor, it is doable to present exact information on the power of the inhibition but also structural information to establish the amino acids worried and their related polarities. This initial do the job created it doable to validate the approach and thus to post a fifteen-million-hour undertaking to PRACE to research the microscopic and thermodynamic variables that could or could not favour the conversation between the main SARS-CoV-2 protease and promising new inhibitors. The aim is to build an ab initio in silico instrument to estimate correctly the conversation properties of proteins interacting with all styles of ligand family members.


Occigen at CINES

Among the COVID-19 connected assignments on Occigen, researchers are managing simulations to research the SARS-Cov-2 helicase enzymes in further more detail, in order to much better understand the genetic make-up of the virus. It is also remaining massively used – day-to-day past forty,000 cores, close to 50 percent of the overall Occigen’s capability formed by 86,000 cores for three.five petaflop/s – with computational screening solutions, to just about test extra than one.five billion molecules a thousand of which will be synthesized and examined in labs for their ability to inhibit SARS-Cov-2. The scale of this virtual screening is unprecedented and is only created doable because of to the computing electrical power of the supercomputer.

Stephane Requena, CTO of GENCI, reported: “We’re very pleased with the three national centers to be in fight against COVID-19 and that our powerful supercomputing and AI capabilities are remaining used by researchers to contribute to these endeavours. We hope that these computational findings from the twenty+ assignments now managing on our methods, will guidance researchers and experts to understand extra about the virus and ultimately support produce a remedy to end this pandemic.”

Pierre Barnabé, Head of Public Sector & Protection and Head of Large Information & Cybersecurity, Atos, additional: “We are honored to guidance people researchers and experts in their do the job to support fight against COVID-19. By utilizing the ability of our BullSequana supercomputers, which operate thousands of occasions quicker than conventional personal computers, we are enabling them to preserve precious time and helping discover a get rid of to this pandemic.”

Christine Ménaché, Head of the CEA’s Quite Substantial Computing Center (TGCC) and Boris Dintrans, Director of CINES jointly condition: “All the TGCC’s and CINES’s guidance groups have been mobilized in a strong spirit of solidarity to meet up with the anticipations of all users and in individual these scientific assignments in relationship with Covid19.”

Supercomputers have tens of thousands of processors that do the job alongside one another to complete massive calculations, method and examine massive quantities of data utilizing AI algorithms. GENCI’s altogether blended supercomputing methods depict now extra than 41 petaflop/s of computing capability and 100 petabytes of massive data storage.